[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane

C22H27N2P — CID 70843063

IUPAC[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane
SMILESCc1ccc2c(c1)c1c(n2CCCc2ccc(P)cc2)CCN(C)C1
InChIInChI=1S/C22H27N2P/c1-16-5-10-21-19(14-16)20-15-23(2)13-11-22(20)24(21)12-3-4-17-6-8-18(25)9-7-17/h5-10,14H,3-4,11-13,15,25H2,1-2H3
InChIKeyAWQRLRFAPXJUMM-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.07
Rot. Bonds4

About [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane

[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane (PubChem CID 70843063) has the molecular formula C22H27N2P and a molecular weight of 350.45 g/mol. Its IUPAC name is [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane.

Molecular Properties

Compound Name[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane
PubChem CID70843063
Molecular FormulaC22H27N2P
Molecular Weight350.45 g/mol
Exact Mass350.19
IUPAC Name[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane
SMILESCc1ccc2c(c1)c1c(n2CCCc2ccc(P)cc2)CCN(C)C1
InChIInChI=1S/C22H27N2P/c1-16-5-10-21-19(14-16)20-15-23(2)13-11-22(20)24(21)12-3-4-17-6-8-18(25)9-7-17/h5-10,14H,3-4,11-13,15,25H2,1-2H3
InChIKeyAWQRLRFAPXJUMM-UHFFFAOYSA-N
XLogP4.07
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane?
The IUPAC name of [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane (CID 70843063) is [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane.
What is the SMILES notation for [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane?
The canonical SMILES for [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane is Cc1ccc2c(c1)c1c(n2CCCc2ccc(P)cc2)CCN(C)C1.
What is the InChIKey of [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane?
The InChIKey is AWQRLRFAPXJUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2P/c1-16-5-10-21-19(14-16)20-15-23(2)13-11-22(20)24(21)12-3-4-17-6-8-18(25)9-7-17/h5-10,14H,3-4,11-13,15,25H2,1-2H3.
What are the key properties of [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane?
[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane has a molecular weight of 350.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane is sourced from PubChem (CID 70843063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).